csu-wiki

Adding Packages

  • Adding Pages to the Wiki

Getting Started

  • Paton Lab Computing Resources
  • Kim Lab Computing Resources
  • Essential Unix Commands
  • File System Layout
  • Submitting Jobs
  • Fun with Coworkers
  • Coding Resources
  • Working with Files
  • Moving/Renaming Files
  • Terminal Basics
  • Working with Computers
  • Using GitHub

Helpful Packages

  • GoodVibes
  • DBSTEP
  • REGGAE
  • DISCO
  • AQME
  • Slurm Job Tracking
  • pyssian
  • RDKit
  • CREST
  • ROBERT
  • YADDA

Graphical Software

  • Inkscape & GIMP
  • Matplotlib
  • PyMOL

Example Workflows

  • End-to-End Workflow in ACME
  • GoodVibes
  • REGGAE
  • RDKit, Mordred, Morfeus & DBStep
  • CENSO
  • NCIPLOT
  • qcalibrate
  • YADDA

Concepts

  • Classical Molecular Dynamics
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